(3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C22H27FN8OS — CID 138737300

IUPAC(3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCOc1cc(N2CC[C@@H]3CN(CCCSc4nnc(-c5cnncn5)n4C)C[C@@H]32)ccc1F
InChIInChI=1S/C22H27FN8OS/c1-29-21(18-11-25-26-14-24-18)27-28-22(29)33-9-3-7-30-12-15-6-8-31(19(15)13-30)16-4-5-17(23)20(10-16)32-2/h4-5,10-11,14-15,19H,3,6-9,12-13H2,1-2H3/t15-,19+/m1/s1
InChIKeyXEIZTEHDPAJSDZ-BEFAXECRSA-N
MW470.58 g/mol
LogP2.51
Rot. Bonds8

About (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 138737300) has the molecular formula C22H27FN8OS and a molecular weight of 470.58 g/mol. Its IUPAC name is (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID138737300
Molecular FormulaC22H27FN8OS
Molecular Weight470.58 g/mol
Exact Mass470.20
IUPAC Name(3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCOc1cc(N2CC[C@@H]3CN(CCCSc4nnc(-c5cnncn5)n4C)C[C@@H]32)ccc1F
InChIInChI=1S/C22H27FN8OS/c1-29-21(18-11-25-26-14-24-18)27-28-22(29)33-9-3-7-30-12-15-6-8-31(19(15)13-30)16-4-5-17(23)20(10-16)32-2/h4-5,10-11,14-15,19H,3,6-9,12-13H2,1-2H3/t15-,19+/m1/s1
InChIKeyXEIZTEHDPAJSDZ-BEFAXECRSA-N
XLogP2.51
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 138737300) is (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is COc1cc(N2CC[C@@H]3CN(CCCSc4nnc(-c5cnncn5)n4C)C[C@@H]32)ccc1F.
What is the InChIKey of (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is XEIZTEHDPAJSDZ-BEFAXECRSA-N. The full InChI is InChI=1S/C22H27FN8OS/c1-29-21(18-11-25-26-14-24-18)27-28-22(29)33-9-3-7-30-12-15-6-8-31(19(15)13-30)16-4-5-17(23)20(10-16)32-2/h4-5,10-11,14-15,19H,3,6-9,12-13H2,1-2H3/t15-,19+/m1/s1.
What are the key properties of (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 470.58 g/mol, XLogP of 2.51, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(4-fluoro-3-methoxyphenyl)-5-[3-[[4-methyl-5-(1,2,4-triazin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 138737300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).